| General Information | |
|---|---|
| ZINC ID | ZINC000062225254 |
| Molecular Weight (Da) | 349 |
| SMILES | CCCCCC1=NN(C(=O)NCc2ccccc2)C[C@H]1c1ccccc1 |
| Molecular Formula | C22N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.838 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 26 |
| LogP | 5.154 |
| Activity (Ki) in nM | 51.2861 |
| Polar Surface Area (PSA) | 44.7 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | + |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | + |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | + |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | - |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | - |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | - |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 0.977 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.36 |
| Ilogp | 3.95 |
| Xlogp3 | 4.44 |
| Wlogp | 4.02 |
| Mlogp | 4.05 |
| Silicos-it log p | 4.66 |
| Consensus log p | 4.22 |
| Esol log s | -4.55 |
| Esol solubility (mg/ml) | 0.00982 |
| Esol solubility (mol/l) | 0.0000281 |
| Esol class | Moderately |
| Ali log s | -5.1 |
| Ali solubility (mg/ml) | 0.00279 |
| Ali solubility (mol/l) | 0.00000799 |
| Ali class | Moderately |
| Silicos-it logsw | -7.26 |
| Silicos-it solubility (mg/ml) | 0.0000194 |
| Silicos-it solubility (mol/l) | 5.55E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.28 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.1 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.17 |
| Logd | 4.291 |
| Logp | 5.084 |
| F (20%) | 0.602 |
| F (30%) | 0.578 |
| Mdck | - |
| Ppb | 93.66% |
| Vdss | 0.781 |
| Fu | 5.73% |
| Cyp1a2-inh | 0.544 |
| Cyp1a2-sub | 0.224 |
| Cyp2c19-inh | 0.951 |
| Cyp2c19-sub | 0.862 |
| Cl | 2.477 |
| T12 | 0.223 |
| H-ht | 0.35 |
| Dili | 0.96 |
| Roa | 0.081 |
| Fdamdd | 0.033 |
| Skinsen | 0.178 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.855 |
| Bcf | 0.791 |
| Igc50 | 4.444 |
| Lc50 | 5.582 |
| Lc50dm | 4.526 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.76 |
| Nr-aromatase | 0.035 |
| Nr-er | 0.745 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.298 |
| Sr-are | 0.079 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.096 |
| Sr-mmp | 0.859 |
| Sr-p53 | 0.055 |
| Vol | 384.088 |
| Dense | 0.909 |
| Flex | 0.5 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.708 |
| Synth | 2.757 |
| Fsp3 | 0.364 |
| Mce-18 | 47 |
| Natural product-likeness | -0.466 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |